Crystal RMSD Floe

Crystal RMSD Floe compares a reference crystal structure(s) to a number of fit ones. Structures assumed to be CIF strings on the records. Output contains conformation and crystal RMSD comparisons.

Promoted Parameters

  • in_ref (data_source) : Input Dataset containing reference cif files.
  • crystal_rmsd_N (integer) : Number of molecules in the cluster to represent the crystal geometry.
    Default: 20
  • crystal_rmsd_dedup_tolerance (decimal) : RMSD tolerance for defining a duplicate. Please use values in the range 0.2…5.0A.
    Default: 0.5 Min: 0.2 Max: 5.0
  • in_fit (data_source) : Input Dataset containing fit cif files.
  • out (dataset_out) : Resulting Dataset containing Crystal RMSD deduplication information.
    Default: crystal_rmsd_compared
  • failure (dataset_out) : Failures of Crystal RMSD deduplication.
    Default: failure